# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20170527_2_0m
_database_code_depnum_ccdc_archive 'CCDC 1823363'
_audit_update_record             
;
2018-02-12 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;
_audit_creation_date             2017-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H4 Cu N4 O14, 2(C2 H8 N)'
_chemical_formula_sum            'C18 H20 Cu N6 O14'
_chemical_formula_weight         607.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.8028(12)
_cell_length_b                   8.4700(15)
_cell_length_c                   11.010(2)
_cell_angle_alpha                73.643(5)
_cell_angle_beta                 87.812(5)
_cell_angle_gamma                75.045(5)
_cell_volume                     587.69(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3197
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.466
_cell_measurement_theta_min      2.594
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0608 before and 0.0524 after correction. The Ratio of minimum to maximum transmission is 0.9187. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             311
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10054
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.594
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1749
_reflns_number_total             2195
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+0.2770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0835
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N3(H3a,H3b)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5)
2.c Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C9(H9a,H9b,H9c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.5000 0.5000 0.02659(18) Uani 1 2 d S T P . .
O1 O -0.0078(3) 0.5325(3) 0.32063(17) 0.0337(5) Uani 1 1 d . . . . .
O2 O 0.1093(3) 0.5688(3) 0.12928(18) 0.0393(5) Uani 1 1 d . . . . .
O3 O 0.1815(3) 0.6409(3) 0.48848(17) 0.0358(5) Uani 1 1 d . . . . .
O4 O 0.3095(4) 0.9032(3) 0.5592(2) 0.0617(7) Uani 1 1 d . . . . .
O5 O 0.6155(5) 0.7431(4) 0.5858(3) 0.0775(9) Uani 1 1 d . . . . .
O6 O 0.7927(4) 0.9296(3) 0.1128(2) 0.0565(7) Uani 1 1 d . . . . .
O7 O 0.6635(3) 0.8118(3) -0.0023(2) 0.0530(6) Uani 1 1 d . . . . .
N1 N 0.4545(5) 0.8087(4) 0.5258(2) 0.0408(7) Uani 1 1 d . . . . .
N2 N 0.6735(4) 0.8511(3) 0.0960(3) 0.0384(6) Uani 1 1 d . . . . .
C1 C 0.2835(4) 0.6927(3) 0.3909(3) 0.0252(6) Uani 1 1 d . . . . .
C2 C 0.4357(4) 0.7749(3) 0.4045(3) 0.0269(6) Uani 1 1 d . . . . .
C3 C 0.5635(4) 0.8260(3) 0.3123(3) 0.0301(7) Uani 1 1 d . . . . .
H3 H 0.6630 0.8766 0.3270 0.036 Uiso 1 1 calc R . . . .
C4 C 0.5394(4) 0.7998(3) 0.1961(3) 0.0277(7) Uani 1 1 d . . . . .
C5 C 0.3914(4) 0.7262(3) 0.1743(3) 0.0270(7) Uani 1 1 d . . . . .
H5 H 0.3757 0.7140 0.0941 0.032 Uiso 1 1 calc R . . . .
C6 C 0.2648(4) 0.6695(3) 0.2693(2) 0.0241(6) Uani 1 1 d . . . . .
C7 C 0.1131(4) 0.5862(3) 0.2371(3) 0.0273(7) Uani 1 1 d . . . . .
N3 N -0.0526(3) 0.2969(3) 0.1428(2) 0.0332(6) Uani 1 1 d . . . . .
H3A H -0.0005 0.3847 0.1373 0.040 Uiso 1 1 calc R . . . .
H3B H -0.0297 0.2687 0.0705 0.040 Uiso 1 1 calc R . . . .
C8 C 0.0543(5) 0.1516(4) 0.2477(3) 0.0470(9) Uani 1 1 d . . . . .
H8A H 0.1983 0.1285 0.2356 0.071 Uiso 1 1 calc GR . . . .
H8B H 0.0084 0.0530 0.2493 0.071 Uiso 1 1 calc GR . . . .
H8C H 0.0256 0.1789 0.3266 0.071 Uiso 1 1 calc GR . . . .
C9 C -0.2729(5) 0.3501(4) 0.1571(3) 0.0455(9) Uani 1 1 d . . . . .
H9A H -0.3323 0.4462 0.0869 0.068 Uiso 1 1 calc GR . . . .
H9B H -0.2992 0.3812 0.2346 0.068 Uiso 1 1 calc GR . . . .
H9C H -0.3315 0.2578 0.1590 0.068 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9164(18) . ?
Cu1 O1 1.9165(18) 2_566 ?
Cu1 O3 1.9047(18) . ?
Cu1 O3 1.9047(18) 2_566 ?
O1 C7 1.276(3) . ?
O2 C7 1.239(3) . ?
O3 C1 1.290(3) . ?
O4 N1 1.216(4) . ?
O5 N1 1.216(3) . ?
O6 N2 1.221(3) . ?
O7 N2 1.227(3) . ?
N1 C2 1.459(4) . ?
N2 C4 1.448(4) . ?
C1 C2 1.422(4) . ?
C1 C6 1.421(4) . ?
C2 C3 1.361(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(4) . ?
C4 C5 1.374(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(4) . ?
C6 C7 1.494(4) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C8 1.476(4) . ?
N3 C9 1.466(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 180.00(12) . 2_566 ?
O3 Cu1 O1 87.15(8) 2_566 . ?
O3 Cu1 O1 87.15(8) . 2_566 ?
O3 Cu1 O1 92.85(8) 2_566 2_566 ?
O3 Cu1 O1 92.85(8) . . ?
O3 Cu1 O3 180.0 . 2_566 ?
C7 O1 Cu1 129.77(18) . . ?
C1 O3 Cu1 125.87(18) . . ?
O4 N1 O5 124.3(3) . . ?
O4 N1 C2 117.8(3) . . ?
O5 N1 C2 117.9(3) . . ?
O6 N2 O7 122.8(3) . . ?
O6 N2 C4 119.1(3) . . ?
O7 N2 C4 118.1(3) . . ?
O3 C1 C2 118.4(2) . . ?
O3 C1 C6 126.0(2) . . ?
C6 C1 C2 115.5(2) . . ?
C1 C2 N1 117.5(2) . . ?
C3 C2 N1 117.7(2) . . ?
C3 C2 C1 124.8(3) . . ?
C2 C3 H3 121.3 . . ?
C2 C3 C4 117.3(3) . . ?
C4 C3 H3 121.3 . . ?
C3 C4 N2 119.0(3) . . ?
C5 C4 N2 119.7(3) . . ?
C5 C4 C3 121.3(3) . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 123.1(2) . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C7 117.3(2) . . ?
O1 C7 C6 120.0(2) . . ?
O2 C7 O1 121.2(3) . . ?
O2 C7 C6 118.9(2) . . ?
H3A N3 H3B 107.7 . . ?
C8 N3 H3A 108.8 . . ?
C8 N3 H3B 108.8 . . ?
C9 N3 H3A 108.8 . . ?
C9 N3 H3B 108.8 . . ?
C9 N3 C8 113.7(2) . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20170527_3_0m
_database_code_depnum_ccdc_archive 'CCDC 1823364'
_audit_update_record             
;
2018-02-12 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;
_audit_creation_date             2017-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H5 Cu2 N6 O8'
_chemical_formula_sum            'C8 H5 Cu2 N6 O8'
_chemical_formula_weight         440.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n '
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.8890(11)
_cell_length_b                   8.2289(8)
_cell_length_c                   19.101(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.213(4)
_cell_angle_gamma                90
_cell_volume                     1232.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7850
_cell_measurement_temperature    292
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.515
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0707 before and 0.0501 after correction. The Ratio of minimum to maximum transmission is 0.7968. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25561
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         2.698
_diffrn_ambient_temperature      292
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2427
_reflns_number_total             2838
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2838
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+2.3429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0800
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 O8(H8A,H8B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.30040(5) 0.78170(4) 0.05034(2) 0.02256(11) Uani 1 1 d . . . . .
Cu2 Cu 0.37840(5) 1.10041(4) 0.16242(2) 0.02390(11) Uani 1 1 d . . . . .
O2 O 0.4050(3) 0.7895(3) -0.03519(11) 0.0331(5) Uani 1 1 d . . . . .
O3 O 0.2216(3) 0.5657(3) 0.03326(11) 0.0309(5) Uani 1 1 d . . . . .
C2 C 0.2449(4) 0.4748(3) -0.01925(15) 0.0218(6) Uani 1 1 d . . . . .
C1 C 0.3299(4) 0.5220(4) -0.07895(15) 0.0233(6) Uani 1 1 d . . . . .
C7 C 0.4077(4) 0.6868(4) -0.08442(15) 0.0249(6) Uani 1 1 d . . . . .
C6 C 0.3467(4) 0.4144(4) -0.13381(17) 0.0268(6) Uani 1 1 d . . . . .
C5 C 0.2779(4) 0.2605(4) -0.13240(17) 0.0292(7) Uani 1 1 d . . . . .
N2 N 0.2989(5) 0.1471(4) -0.19008(17) 0.0440(8) Uani 1 1 d . . . . .
O7 O 0.3940(4) 0.1831(4) -0.23308(17) 0.0642(9) Uani 1 1 d . . . . .
O6 O 0.2191(7) 0.0205(4) -0.19175(19) 0.0993(16) Uani 1 1 d . . . . .
C3 C 0.1786(4) 0.3121(4) -0.02203(16) 0.0250(6) Uani 1 1 d . . . . .
C4 C 0.1918(4) 0.2073(4) -0.07698(18) 0.0299(7) Uani 1 1 d . . . . .
O5 O -0.0223(3) 0.1521(3) 0.02289(15) 0.0472(7) Uani 1 1 d . . . . .
O4 O 0.1410(4) 0.2930(3) 0.09708(13) 0.0449(7) Uani 1 1 d . . . . .
N1 N 0.0927(4) 0.2507(3) 0.03667(15) 0.0309(6) Uani 1 1 d . . . . .
O1 O 0.4772(3) 0.7166(3) -0.13864(12) 0.0356(6) Uani 1 1 d . . . . .
H6 H 0.402(5) 0.441(4) -0.1703(19) 0.029(9) Uiso 1 1 d . . . . .
N3 N 0.2181(3) 0.7758(3) 0.14443(12) 0.0222(5) Uani 1 1 d . . . . .
N4 N 0.2422(3) 0.9037(3) 0.18876(12) 0.0238(5) Uani 1 1 d . . . . .
N5 N 0.2010(4) 0.8643(3) 0.25028(13) 0.0278(6) Uani 1 1 d . . . . .
C8 C 0.1584(4) 0.6582(4) 0.18164(15) 0.0244(6) Uani 1 1 d . . . . .
N6 N 0.1467(3) 0.7101(3) 0.24725(12) 0.0243(5) Uani 1 1 d . . . . .
O8 O 0.3804(3) 0.9910(3) 0.07616(11) 0.0324(5) Uani 1 1 d . . . . .
H8A H 0.5013 0.9914 0.0667 0.039 Uiso 1 1 calc R . . . .
H8B H 0.3202 1.0645 0.0407 0.039 Uiso 1 1 calc R . . . .
H4 H 0.163(5) 0.101(5) -0.077(2) 0.044(11) Uiso 1 1 d . . . . .
H8 H 0.134(4) 0.554(4) 0.1640(17) 0.023(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.909(2) . ?
Cu1 O3 1.900(2) . ?
Cu1 N3 1.976(2) . ?
Cu1 O8 1.881(2) . ?
Cu2 O1 1.971(2) 3_675 ?
Cu2 N4 2.036(2) . ?
Cu2 N6 1.976(2) 2 ?
Cu2 O8 1.879(2) . ?
O2 C7 1.266(4) . ?
O3 C2 1.280(3) . ?
C2 C1 1.438(4) . ?
C2 C3 1.436(4) . ?
C1 C7 1.496(4) . ?
C1 C6 1.389(4) . ?
C7 O1 1.248(3) . ?
C6 C5 1.379(5) . ?
C5 N2 1.467(4) . ?
C5 C4 1.389(5) . ?
N2 O7 1.208(4) . ?
N2 O6 1.216(5) . ?
C3 C4 1.371(4) . ?
C3 N1 1.462(4) . ?
O5 N1 1.224(4) . ?
O4 N1 1.226(4) . ?
O1 Cu2 1.971(2) 3_675 ?
N3 N4 1.351(3) . ?
N3 C8 1.318(4) . ?
N4 N5 1.294(3) . ?
N5 N6 1.338(4) . ?
C8 N6 1.337(4) . ?
N6 Cu2 1.976(2) 2_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 N3 173.59(11) . . ?
O3 Cu1 O2 92.75(9) . . ?
O3 Cu1 N3 89.99(9) . . ?
O8 Cu1 O2 91.71(9) . . ?
O8 Cu1 O3 174.72(9) . . ?
O8 Cu1 N3 85.29(9) . . ?
O1 Cu2 N4 176.55(11) 3_675 . ?
O1 Cu2 N6 88.12(10) 3_675 2 ?
N6 Cu2 N4 92.42(10) 2 . ?
O8 Cu2 O1 95.98(9) . 3_675 ?
O8 Cu2 N4 83.70(9) . . ?
O8 Cu2 N6 174.60(11) . 2 ?
C7 O2 Cu1 131.04(19) . . ?
C2 O3 Cu1 127.55(19) . . ?
O3 C2 C1 125.6(3) . . ?
O3 C2 C3 119.4(3) . . ?
C3 C2 C1 115.0(3) . . ?
C2 C1 C7 122.0(3) . . ?
C6 C1 C2 121.1(3) . . ?
C6 C1 C7 116.8(3) . . ?
O2 C7 C1 120.9(3) . . ?
O1 C7 O2 121.9(3) . . ?
O1 C7 C1 117.2(3) . . ?
C5 C6 C1 120.0(3) . . ?
C6 C5 N2 119.5(3) . . ?
C6 C5 C4 122.0(3) . . ?
C4 C5 N2 118.4(3) . . ?
O7 N2 C5 118.9(3) . . ?
O7 N2 O6 123.4(3) . . ?
O6 N2 C5 117.7(3) . . ?
C2 C3 N1 119.4(3) . . ?
C4 C3 C2 123.9(3) . . ?
C4 C3 N1 116.7(3) . . ?
C3 C4 C5 117.9(3) . . ?
O5 N1 C3 117.3(3) . . ?
O5 N1 O4 122.6(3) . . ?
O4 N1 C3 120.0(3) . . ?
C7 O1 Cu2 131.2(2) . 3_675 ?
N4 N3 Cu1 120.86(18) . . ?
C8 N3 Cu1 132.8(2) . . ?
C8 N3 N4 105.6(2) . . ?
N3 N4 Cu2 120.45(17) . . ?
N5 N4 Cu2 127.9(2) . . ?
N5 N4 N3 110.0(2) . . ?
N4 N5 N6 108.0(2) . . ?
N3 C8 N6 109.6(3) . . ?
N5 N6 Cu2 117.21(18) . 2_545 ?
C8 N6 Cu2 134.1(2) . 2_545 ?
C8 N6 N5 106.8(2) . . ?
Cu2 O8 Cu1 129.35(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
